NP-MRD: Showing NP-Card for Rubrosterone (NP0081893)

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Record Information

Version

2.0

Created at

2022-04-29 02:57:51 UTC

Updated at

2022-04-29 02:57:51 UTC

NP-MRD ID

NP0081893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubrosterone

Description

Rubrosterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Rubrosterone is found in Achyranthes bidentata , Achyranthes rubrofusca, Cyanotis arachnoidea, Pfaffia glomerata, Rhaponticum carthamoides , Serratula tinctoria, Silene otites and Taxus wallichiana. Based on a literature review very few articles have been published on Rubrosterone.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.1960   -1.4141   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    0.0545   -0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2342    0.6540   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.0425   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    0.4726   -0.4613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898   -0.1684    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.0985    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -1.5234    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -2.1504    1.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -1.1785   -0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2276   -1.3931   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.4821    0.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3136   -0.3907   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    0.9102    0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2571    1.8093   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    1.0878    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    0.2401   -0.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9248    0.7298   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.3095    0.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1102    1.7078    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -0.2545    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    0.2996    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.6769   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    1.3570   -0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.6462   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -1.6977   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -2.0603   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    0.3320   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.7397   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.3118   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.0498   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    1.6037   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.5426    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.8072   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.3974   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.4484    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191   -0.9710    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.3603   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    1.2237    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    1.9440    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.9305    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    2.1762    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.7087   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.8762   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    0.0309   -2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    2.1611    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.1591    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.3384    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.2595    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -0.4353    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
  6 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 19  2  1  0
 23  2  1  0
 17  5  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  7 33  1  0
 10 34  1  6
 11 35  1  0
 11 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END

  Mrv1652304292204572D          

 24 27  0  0  1  0            999 V2000
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  6  0  0  0
 10 14  1  6  0  0  0
  8 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]34C)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1

> <INCHI_KEY>
OMQCWEJQYPUGJG-DTDIXVHCSA-N

> <FORMULA>
C19H26O5

> <MOLECULAR_WEIGHT>
334.412

> <EXACT_MASS>
334.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39119009649776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11R,15S)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-8,14-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.7199037463333325

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.05695793557803

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.415968119843594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288444745886

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
88.03849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11R,15S)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-8,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.473  -7.416   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.613  -1.363   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.237  -5.472   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    2    9   15                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    8                                                            
CONECT   16    3   17   22   24                                             
CONECT   17   16   18   19   23                                             
CONECT   18   17    1                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   17                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₅

Average Mass

334.4120 Da

Monoisotopic Mass

334.17802 Da

IUPAC Name

(1R,2R,4S,5R,7R,11R,15S)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-8,14-dione

Traditional Name

(1R,2R,4S,5R,7R,11R,15S)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-8,14-dione

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]34C)[C@]1(O)CCC2=O

InChI Identifier

InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1

InChI Key

OMQCWEJQYPUGJG-DTDIXVHCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Achyranthes bidentata	Plant	KNApSAcK
Achyranthes rubrofusca	Plant	KNApSAcK
Cyanotis arachnoidea	LOTUS Database	35616633
Pfaffia glomerata	LOTUS Database	35616633
Rhaponticum carthamoides	Plant	KNApSAcK
Serratula tinctoria	LOTUS Database	35616633
Silene otites	LOTUS Database	35616633
Taxus wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
3-beta-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.92	ALOGPS
logP	0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.04 m³·mol⁻¹	ChemAxon
Polarizability	35.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048377

Chemspider ID

19989140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rubrosterone

METLIN ID

Not Available

PubChem Compound

12315102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rubrosterone (NP0081893)

MOL for NP0081893 (Rubrosterone)

3D MOL for NP0081893 (Rubrosterone)

3D SDF for NP0081893 (Rubrosterone)

3D-SDF for NP0081893 (Rubrosterone)

PDB for NP0081893 (Rubrosterone)

3D PDB for NP0081893 (Rubrosterone)

SMILES for NP0081893 (Rubrosterone)

INCHI for NP0081893 (Rubrosterone)

Structure for NP0081893 (Rubrosterone)

3D Structure for NP0081893 (Rubrosterone)